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Chem-US-00229

E3L013753
Internal ID: BDB013753
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013753/BDB013753.sdf
Basic Properties
Compound ID
E3L013753
Internal ID
BDB013753
Molecular formula
C28H32N6O2
Molecular weight
484.604000
Exact mass
484.258674
XLogP
3.7040
TPSA
83.3600
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
WXTREBZXVMSDJZ-UQBPGWFLSA-N
SMILES
C[C@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](c1ccc(C(=O)N(C)Cc2ccccc2)cc1)N(C)C
Aliases
BDBM311509 (preferred) Chem-US-00229 (source_name) BDBM311509 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM311509 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311509 Open - 10.7270/Q25M67T9
PubChem CID118928662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](c1ccc(C(=O)N(C)Cc2ccccc2)cc1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013753/BDB013753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013753/BDB013753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013753/BDB013753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013753/BDB013753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013753/BDB013753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311509 IC50 56 nM High DOI: 10.7270/Q25M67T9 1